# THE COMPUTATIONAL PHYSICS of ATOMISTIC SIMULATIONS

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Two general approaches - Molecular Dynamics and Simulated Annealing.

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MOLECULAR DYNAMICS - Solve Newton's
equations with appropriate
potentials.
Mimic all experimental process such as heating, cooling,
applying pressure. REAL dynamics, real processes. Finite temperatures much
harder than T=0. Deterministic, although at finite temperatures randomness
in selection of initial thermalization.

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SIMULATED ANNEALING - Find equilibrium states efficiently and reliably.
Does not follow true developments in time.
Easier to do at finite temperatures. Stochastic, working within ensemble.

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Best to be able to use both algorithms as appropriate; both use same
potentials!

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